logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC02749050

 MMsINC code: MMs02916192
Type: Neutral
Formula: C16H22N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)C1CCCC1)C
InChI:   InChI=1/C16H22N2O2S/c1-9-6-7-11-12(8-9)21-16(13(11)14(17)19)18-15(20)10-4-2-3-5-10/h9-10H,2-8H2,1H3,(H2,17,19)(H,18,20)/t9-/m1/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=52.1434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.43 g/mol  logS: -4.74743  SlogP: 3.10044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426943  Sterimol/B1: 2.47417  Sterimol/B2: 3.0465  Sterimol/B3: 3.55162
  Sterimol/B4: 7.32791  Sterimol/L: 16.509 
 
 Surface and Volume Properties
  Accessible surface: 556.788  Positive charged surface: 398.059  Negative charged surface: 158.728  Volume: 292.75
  Hydrophobic surface: 412.206  Hydrophilic surface: 144.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.